Journal ArticleDOI
Modified embedded-atom potentials for cubic materials and impurities
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TLDR
In a comprehensive study, the modified embedded-atom method is extended to a variety of cubic materials and impurities, including metals, semiconductors, and diatomic gases, all of which exhibit different types of bonding.Abstract:
In a comprehensive study, the modified embedded-atom method is extended to a variety of cubic materials and impurities. In this extension, all functions are analytic and computationally simple. The basic equations of the method are developed and applied to 26 elements: ten fcc, ten bcc, three diamond cubic, and three gaseous materials. The materials modeled include metals, semiconductors, and diatomic gases, all of which exhibit different types of bonding. Properties of these materials, including equation of state, elastic moduli, structural energies and lattice constants, simple defects, and surfaces, are calculated. The formalism for applying the method to combinations of these elements is developed and applied to the calculation of dilute heats of solution. In all cases, comparison is made to experiment or higher-level calculations when possible.read more
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LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales
Yusry O. El-Dib,Aidan P. Thompson,H. Metin Aktulga,Richard A. Berger,Dan S. Bolintineanu,W. Michael Brown,Paul Stewart Crozier,Pieter J. in 't Veld,Axel Kohlmeyer,Stan Gerald Moore,Trung Dac Nguyen,Ray Shan,Mark J. Stevens,Julien Tranchida,Christian Robert Trott,Steven J. Plimpton +15 more
TL;DR: Several of the fundamental algorithms used in LAMMPS are described along with the design strategies which have made it flexible for both users and developers, and some capabilities recently added to the code which were enabled by this flexibility are highlighted.
Journal ArticleDOI
LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales
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Atomic-level structure and structure–property relationship in metallic glasses
Yongqiang Cheng,Evan Ma +1 more
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The ReaxFF reactive force-field: development, applications and future directions
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TL;DR: The reactive force field (ReaxFF) interatomic potential is a powerful computational tool for exploring, developing and optimizing material properties as mentioned in this paper, but it is often too computationally intense for simulations that consider the full dynamic evolution of a system.
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Development of new interatomic potentials appropriate for crystalline and liquid iron
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